# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.732946127653122*${_u_distance} variable latticeconst_converted equal 4.732946127653122*1 lattice bcc ${latticeconst_converted} lattice bcc 4.73294612765312 Lattice spacing in x,y,z = 4.7329461 4.7329461 4.7329461 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (47.329461 47.329461 47.329461) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (47.329461 47.329461 47.329461) create_atoms CPU = 0.000 seconds variable mass_converted equal 137.327*${_u_mass} variable mass_converted equal 137.327*1 kim interactions Ba #=== BEGIN kim interactions ================================== pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Ba #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 137.327 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 106021.680448174 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 106021.680448174/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 106021.680448174/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 106021.680448174/(1*1*${_u_distance}) variable V0_metal equal 106021.680448174/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 106021.680448174*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 106021.680448174 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.01*${_u_time} variable Tdamp_converted equal 0.01*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 0.1*${_u_time} variable Pdamp_converted equal 0.1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.01 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.01 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.01 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.01 iso 0 0 0.1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 1000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 1000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 1000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 1.0" variable T_up equal "313.15 + 1.0" variable P_low equal "0.0 - 5.0" variable P_up equal "0.0 + 5.0" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 @Article{tadmor:elliott:2011, author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, journal = {{JOM}}, year = 2011, volume = 63, number = 17, pages = {17}, doi = {10.1007/s11837-011-0102-6} } - OpenKIM potential: https://openkim.org/cite/MO_959249795837_003#item-citation CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.058 | 9.058 | 9.058 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -30166.854 -30166.854 -30247.769 -30247.769 313.15 313.15 106021.68 106021.68 815.17486 815.17486 1000 -30437.842 -30437.842 -30521.869 -30521.869 325.19344 325.19344 105714.81 105714.81 -228.68564 -228.68564 Loop time of 9.50112 on 1 procs for 1000 steps with 2000 atoms Performance: 9.094 ns/day, 2.639 hours/ns, 105.251 timesteps/s, 210.501 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3114 | 9.3114 | 9.3114 | 0.0 | 98.00 Neigh | 0.069721 | 0.069721 | 0.069721 | 0.0 | 0.73 Comm | 0.041637 | 0.041637 | 0.041637 | 0.0 | 0.44 Output | 5.6686e-05 | 5.6686e-05 | 5.6686e-05 | 0.0 | 0.00 Modify | 0.068538 | 0.068538 | 0.068538 | 0.0 | 0.72 Other | | 0.009764 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10708 ave 10708 max 10708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36269e+06 ave 1.36269e+06 max 1.36269e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1362694 Ave neighs/atom = 681.347 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 322.14992684279, Press = -51.0758619170904 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.68 | 8.68 | 8.68 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -30437.842 -30437.842 -30521.869 -30521.869 325.19344 325.19344 105714.81 105714.81 -228.68564 -228.68564 2000 -30706.575 -30706.575 -30787.362 -30787.362 312.65493 312.65493 105283.31 105283.31 -444.7561 -444.7561 Loop time of 9.66145 on 1 procs for 1000 steps with 2000 atoms Performance: 8.943 ns/day, 2.684 hours/ns, 103.504 timesteps/s, 207.008 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4101 | 9.4101 | 9.4101 | 0.0 | 97.40 Neigh | 0.13126 | 0.13126 | 0.13126 | 0.0 | 1.36 Comm | 0.041389 | 0.041389 | 0.041389 | 0.0 | 0.43 Output | 4.5655e-05 | 4.5655e-05 | 4.5655e-05 | 0.0 | 0.00 Modify | 0.068711 | 0.068711 | 0.068711 | 0.0 | 0.71 Other | | 0.009963 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11011 ave 11011 max 11011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36986e+06 ave 1.36986e+06 max 1.36986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369856 Ave neighs/atom = 684.928 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 318.110498430148, Press = -1144.91669226561 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -30706.575 -30706.575 -30787.362 -30787.362 312.65493 312.65493 105283.31 105283.31 -444.7561 -444.7561 3000 -30691.604 -30691.604 -30773.243 -30773.243 315.9546 315.9546 105253.28 105253.28 1865.5041 1865.5041 Loop time of 12.0355 on 1 procs for 1000 steps with 2000 atoms Performance: 7.179 ns/day, 3.343 hours/ns, 83.088 timesteps/s, 166.176 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.846 | 11.846 | 11.846 | 0.0 | 98.42 Neigh | 0.038032 | 0.038032 | 0.038032 | 0.0 | 0.32 Comm | 0.052781 | 0.052781 | 0.052781 | 0.0 | 0.44 Output | 7.1925e-05 | 7.1925e-05 | 7.1925e-05 | 0.0 | 0.00 Modify | 0.086745 | 0.086745 | 0.086745 | 0.0 | 0.72 Other | | 0.0121 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11015 ave 11015 max 11015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36885e+06 ave 1.36885e+06 max 1.36885e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368846 Ave neighs/atom = 684.423 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.635544733362, Press = -96.7304728441791 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -30691.604 -30691.604 -30773.243 -30773.243 315.9546 315.9546 105253.28 105253.28 1865.5041 1865.5041 4000 -30713.873 -30713.873 -30795.171 -30795.171 314.62974 314.62974 105296.67 105296.67 -1011.828 -1011.828 Loop time of 8.67526 on 1 procs for 1000 steps with 2000 atoms Performance: 9.959 ns/day, 2.410 hours/ns, 115.270 timesteps/s, 230.541 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5083 | 8.5083 | 8.5083 | 0.0 | 98.07 Neigh | 0.058962 | 0.058962 | 0.058962 | 0.0 | 0.68 Comm | 0.037495 | 0.037495 | 0.037495 | 0.0 | 0.43 Output | 4.7218e-05 | 4.7218e-05 | 4.7218e-05 | 0.0 | 0.00 Modify | 0.061612 | 0.061612 | 0.061612 | 0.0 | 0.71 Other | | 0.008889 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11053 ave 11053 max 11053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36979e+06 ave 1.36979e+06 max 1.36979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369790 Ave neighs/atom = 684.895 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.879647711955, Press = -16.1243939340614 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -30713.873 -30713.873 -30795.171 -30795.171 314.62974 314.62974 105296.67 105296.67 -1011.828 -1011.828 5000 -30719.842 -30719.842 -30798.866 -30798.866 305.83006 305.83006 105236.62 105236.62 612.24251 612.24251 Loop time of 8.35431 on 1 procs for 1000 steps with 2000 atoms Performance: 10.342 ns/day, 2.321 hours/ns, 119.699 timesteps/s, 239.397 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2501 | 8.2501 | 8.2501 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035917 | 0.035917 | 0.035917 | 0.0 | 0.43 Output | 5.1376e-05 | 5.1376e-05 | 5.1376e-05 | 0.0 | 0.00 Modify | 0.059673 | 0.059673 | 0.059673 | 0.0 | 0.71 Other | | 0.008587 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11068 ave 11068 max 11068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36815e+06 ave 1.36815e+06 max 1.36815e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368146 Ave neighs/atom = 684.073 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.443025485633, Press = -265.149999750546 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -30719.842 -30719.842 -30798.866 -30798.866 305.83006 305.83006 105236.62 105236.62 612.24251 612.24251 6000 -30727.329 -30727.329 -30806.127 -30806.127 304.95341 304.95341 105229.07 105229.07 133.70391 133.70391 Loop time of 9.21025 on 1 procs for 1000 steps with 2000 atoms Performance: 9.381 ns/day, 2.558 hours/ns, 108.575 timesteps/s, 217.149 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0951 | 9.0951 | 9.0951 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039956 | 0.039956 | 0.039956 | 0.0 | 0.43 Output | 6.2386e-05 | 6.2386e-05 | 6.2386e-05 | 0.0 | 0.00 Modify | 0.065961 | 0.065961 | 0.065961 | 0.0 | 0.72 Other | | 0.009145 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11062 ave 11062 max 11062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3683e+06 ave 1.3683e+06 max 1.3683e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368302 Ave neighs/atom = 684.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.217702689981, Press = 12.9983171377518 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -30727.329 -30727.329 -30806.127 -30806.127 304.95341 304.95341 105229.07 105229.07 133.70391 133.70391 7000 -30720.653 -30720.653 -30802.664 -30802.664 317.38835 317.38835 105259.73 105259.73 -755.74523 -755.74523 Loop time of 8.45683 on 1 procs for 1000 steps with 2000 atoms Performance: 10.217 ns/day, 2.349 hours/ns, 118.248 timesteps/s, 236.495 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.351 | 8.351 | 8.351 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036522 | 0.036522 | 0.036522 | 0.0 | 0.43 Output | 9.9316e-05 | 9.9316e-05 | 9.9316e-05 | 0.0 | 0.00 Modify | 0.060646 | 0.060646 | 0.060646 | 0.0 | 0.72 Other | | 0.008546 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11063 ave 11063 max 11063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36792e+06 ave 1.36792e+06 max 1.36792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1367920 Ave neighs/atom = 683.96 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.015089609746, Press = -153.162870389388 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -30720.653 -30720.653 -30802.664 -30802.664 317.38835 317.38835 105259.73 105259.73 -755.74523 -755.74523 8000 -30719.829 -30719.829 -30800.555 -30800.555 312.41791 312.41791 105222.58 105222.58 975.70185 975.70185 Loop time of 8.05973 on 1 procs for 1000 steps with 2000 atoms Performance: 10.720 ns/day, 2.239 hours/ns, 124.074 timesteps/s, 248.147 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9591 | 7.9591 | 7.9591 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034686 | 0.034686 | 0.034686 | 0.0 | 0.43 Output | 3.5487e-05 | 3.5487e-05 | 3.5487e-05 | 0.0 | 0.00 Modify | 0.057789 | 0.057789 | 0.057789 | 0.0 | 0.72 Other | | 0.008092 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11068 ave 11068 max 11068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36809e+06 ave 1.36809e+06 max 1.36809e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368094 Ave neighs/atom = 684.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.894667495916, Press = 23.0324584848709 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -30719.829 -30719.829 -30800.555 -30800.555 312.41791 312.41791 105222.58 105222.58 975.70185 975.70185 9000 -30719.099 -30719.099 -30800.894 -30800.894 316.55313 316.55313 105286.78 105286.78 -1421.9349 -1421.9349 Loop time of 7.68575 on 1 procs for 1000 steps with 2000 atoms Performance: 11.242 ns/day, 2.135 hours/ns, 130.111 timesteps/s, 260.222 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5896 | 7.5896 | 7.5896 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033353 | 0.033353 | 0.033353 | 0.0 | 0.43 Output | 5.3039e-05 | 5.3039e-05 | 5.3039e-05 | 0.0 | 0.00 Modify | 0.054901 | 0.054901 | 0.054901 | 0.0 | 0.71 Other | | 0.007857 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11079 ave 11079 max 11079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36787e+06 ave 1.36787e+06 max 1.36787e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1367874 Ave neighs/atom = 683.937 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.799323692699, Press = -50.4207469497704 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -30719.099 -30719.099 -30800.894 -30800.894 316.55313 316.55313 105286.78 105286.78 -1421.9349 -1421.9349 10000 -30722.275 -30722.275 -30802.546 -30802.546 310.65413 310.65413 105209.52 105209.52 1295.1961 1295.1961 Loop time of 7.67885 on 1 procs for 1000 steps with 2000 atoms Performance: 11.252 ns/day, 2.133 hours/ns, 130.228 timesteps/s, 260.456 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5831 | 7.5831 | 7.5831 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032987 | 0.032987 | 0.032987 | 0.0 | 0.43 Output | 2.8844e-05 | 2.8844e-05 | 2.8844e-05 | 0.0 | 0.00 Modify | 0.054834 | 0.054834 | 0.054834 | 0.0 | 0.71 Other | | 0.007861 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11079 ave 11079 max 11079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36796e+06 ave 1.36796e+06 max 1.36796e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1367962 Ave neighs/atom = 683.981 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.678166794039, Press = -59.2879435794309 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -30722.275 -30722.275 -30802.546 -30802.546 310.65413 310.65413 105209.52 105209.52 1295.1961 1295.1961 11000 -30718.456 -30718.456 -30797.561 -30797.561 306.14233 306.14233 105286.16 105286.16 -1055.5247 -1055.5247 Loop time of 7.66947 on 1 procs for 1000 steps with 2000 atoms Performance: 11.265 ns/day, 2.130 hours/ns, 130.387 timesteps/s, 260.774 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5737 | 7.5737 | 7.5737 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033122 | 0.033122 | 0.033122 | 0.0 | 0.43 Output | 2.7462e-05 | 2.7462e-05 | 2.7462e-05 | 0.0 | 0.00 Modify | 0.054777 | 0.054777 | 0.054777 | 0.0 | 0.71 Other | | 0.007821 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11077 ave 11077 max 11077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3688e+06 ave 1.3688e+06 max 1.3688e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368796 Ave neighs/atom = 684.398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.6260735092, Press = 24.7956074251134 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -30718.456 -30718.456 -30797.561 -30797.561 306.14233 306.14233 105286.16 105286.16 -1055.5247 -1055.5247 12000 -30717.519 -30717.519 -30798.748 -30798.748 314.36112 314.36112 105210.52 105210.52 1592.6188 1592.6188 Loop time of 7.66513 on 1 procs for 1000 steps with 2000 atoms Performance: 11.272 ns/day, 2.129 hours/ns, 130.461 timesteps/s, 260.922 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5689 | 7.5689 | 7.5689 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033506 | 0.033506 | 0.033506 | 0.0 | 0.44 Output | 4.1418e-05 | 4.1418e-05 | 4.1418e-05 | 0.0 | 0.00 Modify | 0.054824 | 0.054824 | 0.054824 | 0.0 | 0.72 Other | | 0.007845 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11074 ave 11074 max 11074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36741e+06 ave 1.36741e+06 max 1.36741e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1367412 Ave neighs/atom = 683.706 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.608657573918, Press = -69.1615391005964 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.683 | 8.683 | 8.683 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -30717.519 -30717.519 -30798.748 -30798.748 314.36112 314.36112 105210.52 105210.52 1592.6188 1592.6188 13000 -30719.151 -30719.151 -30802.2 -30802.2 321.40696 321.40696 105249.73 105249.73 -35.270761 -35.270761 Loop time of 7.66198 on 1 procs for 1000 steps with 2000 atoms Performance: 11.276 ns/day, 2.128 hours/ns, 130.515 timesteps/s, 261.029 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5657 | 7.5657 | 7.5657 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033424 | 0.033424 | 0.033424 | 0.0 | 0.44 Output | 2.9676e-05 | 2.9676e-05 | 2.9676e-05 | 0.0 | 0.00 Modify | 0.054989 | 0.054989 | 0.054989 | 0.0 | 0.72 Other | | 0.007868 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11088 ave 11088 max 11088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36842e+06 ave 1.36842e+06 max 1.36842e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368418 Ave neighs/atom = 684.209 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.548142381317, Press = 45.4983723607997 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -30719.151 -30719.151 -30802.2 -30802.2 321.40696 321.40696 105249.73 105249.73 -35.270761 -35.270761 14000 -30722.163 -30722.163 -30802.001 -30802.001 308.9812 308.9812 105251.76 105251.76 -262.43927 -262.43927 Loop time of 7.66501 on 1 procs for 1000 steps with 2000 atoms Performance: 11.272 ns/day, 2.129 hours/ns, 130.463 timesteps/s, 260.926 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5691 | 7.5691 | 7.5691 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033194 | 0.033194 | 0.033194 | 0.0 | 0.43 Output | 2.9114e-05 | 2.9114e-05 | 2.9114e-05 | 0.0 | 0.00 Modify | 0.054856 | 0.054856 | 0.054856 | 0.0 | 0.72 Other | | 0.007867 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11077 ave 11077 max 11077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36872e+06 ave 1.36872e+06 max 1.36872e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368720 Ave neighs/atom = 684.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.496104486767, Press = -39.1747784621832 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.683 | 8.683 | 8.683 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -30722.163 -30722.163 -30802.001 -30802.001 308.9812 308.9812 105251.76 105251.76 -262.43927 -262.43927 15000 -30722.913 -30722.913 -30801.656 -30801.656 304.74369 304.74369 105191.73 105191.73 2009.2974 2009.2974 Loop time of 7.65641 on 1 procs for 1000 steps with 2000 atoms Performance: 11.285 ns/day, 2.127 hours/ns, 130.610 timesteps/s, 261.219 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5604 | 7.5604 | 7.5604 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033377 | 0.033377 | 0.033377 | 0.0 | 0.44 Output | 2.7622e-05 | 2.7622e-05 | 2.7622e-05 | 0.0 | 0.00 Modify | 0.054837 | 0.054837 | 0.054837 | 0.0 | 0.72 Other | | 0.007817 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11085 ave 11085 max 11085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36816e+06 ave 1.36816e+06 max 1.36816e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368162 Ave neighs/atom = 684.081 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.467481276446, Press = 54.3653330029066 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -30722.913 -30722.913 -30801.656 -30801.656 304.74369 304.74369 105191.73 105191.73 2009.2974 2009.2974 16000 -30718.211 -30718.211 -30798.836 -30798.836 312.02478 312.02478 105306.37 105306.37 -1817.0405 -1817.0405 Loop time of 7.6719 on 1 procs for 1000 steps with 2000 atoms Performance: 11.262 ns/day, 2.131 hours/ns, 130.346 timesteps/s, 260.692 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5759 | 7.5759 | 7.5759 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033255 | 0.033255 | 0.033255 | 0.0 | 0.43 Output | 2.7702e-05 | 2.7702e-05 | 2.7702e-05 | 0.0 | 0.00 Modify | 0.054859 | 0.054859 | 0.054859 | 0.0 | 0.72 Other | | 0.007865 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11063 ave 11063 max 11063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36882e+06 ave 1.36882e+06 max 1.36882e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368816 Ave neighs/atom = 684.408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.427450772893, Press = -7.05066858152973 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -30718.211 -30718.211 -30798.836 -30798.836 312.02478 312.02478 105306.37 105306.37 -1817.0405 -1817.0405 17000 -30720.083 -30720.083 -30799.904 -30799.904 308.91666 308.91666 105151.65 105151.65 3670.7177 3670.7177 Loop time of 7.66483 on 1 procs for 1000 steps with 2000 atoms Performance: 11.272 ns/day, 2.129 hours/ns, 130.466 timesteps/s, 260.932 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5688 | 7.5688 | 7.5688 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033326 | 0.033326 | 0.033326 | 0.0 | 0.43 Output | 2.7442e-05 | 2.7442e-05 | 2.7442e-05 | 0.0 | 0.00 Modify | 0.05483 | 0.05483 | 0.05483 | 0.0 | 0.72 Other | | 0.007872 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11064 ave 11064 max 11064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36721e+06 ave 1.36721e+06 max 1.36721e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1367214 Ave neighs/atom = 683.607 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.39687081671, Press = 17.4216312477678 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.683 | 8.683 | 8.683 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -30720.083 -30720.083 -30799.904 -30799.904 308.91666 308.91666 105151.65 105151.65 3670.7177 3670.7177 18000 -30719.697 -30719.697 -30798.35 -30798.35 304.39392 304.39392 105291.49 105291.49 -1400.9979 -1400.9979 Loop time of 7.67003 on 1 procs for 1000 steps with 2000 atoms Performance: 11.265 ns/day, 2.131 hours/ns, 130.378 timesteps/s, 260.755 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5741 | 7.5741 | 7.5741 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033235 | 0.033235 | 0.033235 | 0.0 | 0.43 Output | 4.6618e-05 | 4.6618e-05 | 4.6618e-05 | 0.0 | 0.00 Modify | 0.05482 | 0.05482 | 0.05482 | 0.0 | 0.71 Other | | 0.007822 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11090 ave 11090 max 11090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36905e+06 ave 1.36905e+06 max 1.36905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369054 Ave neighs/atom = 684.527 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.376073682734, Press = 31.8060612888445 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -30719.697 -30719.697 -30798.35 -30798.35 304.39392 304.39392 105291.49 105291.49 -1400.9979 -1400.9979 19000 -30716.133 -30716.133 -30798.118 -30798.118 317.29358 317.29358 105166.07 105166.07 3222.8475 3222.8475 Loop time of 7.65914 on 1 procs for 1000 steps with 2000 atoms Performance: 11.281 ns/day, 2.128 hours/ns, 130.563 timesteps/s, 261.126 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5629 | 7.5629 | 7.5629 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033472 | 0.033472 | 0.033472 | 0.0 | 0.44 Output | 2.8573e-05 | 2.8573e-05 | 2.8573e-05 | 0.0 | 0.00 Modify | 0.054835 | 0.054835 | 0.054835 | 0.0 | 0.72 Other | | 0.007867 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11069 ave 11069 max 11069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36756e+06 ave 1.36756e+06 max 1.36756e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1367556 Ave neighs/atom = 683.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.380212161332, Press = -5.69000786991143 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.683 | 8.683 | 8.683 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -30716.133 -30716.133 -30798.118 -30798.118 317.29358 317.29358 105166.07 105166.07 3222.8475 3222.8475 20000 -30720.265 -30720.265 -30800.334 -30800.334 309.87559 309.87559 105287.42 105287.42 -1371.4557 -1371.4557 Loop time of 7.66125 on 1 procs for 1000 steps with 2000 atoms Performance: 11.278 ns/day, 2.128 hours/ns, 130.527 timesteps/s, 261.054 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5653 | 7.5653 | 7.5653 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033294 | 0.033294 | 0.033294 | 0.0 | 0.43 Output | 2.6339e-05 | 2.6339e-05 | 2.6339e-05 | 0.0 | 0.00 Modify | 0.054838 | 0.054838 | 0.054838 | 0.0 | 0.72 Other | | 0.007836 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11090 ave 11090 max 11090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3694e+06 ave 1.3694e+06 max 1.3694e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369400 Ave neighs/atom = 684.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.360748922217, Press = 63.7406602459105 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.683 | 8.683 | 8.683 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -30720.265 -30720.265 -30800.334 -30800.334 309.87559 309.87559 105287.42 105287.42 -1371.4557 -1371.4557 21000 -30717.881 -30717.881 -30800.038 -30800.038 317.95559 317.95559 105243.32 105243.32 347.10882 347.10882 Loop time of 7.66424 on 1 procs for 1000 steps with 2000 atoms Performance: 11.273 ns/day, 2.129 hours/ns, 130.476 timesteps/s, 260.952 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5679 | 7.5679 | 7.5679 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033556 | 0.033556 | 0.033556 | 0.0 | 0.44 Output | 2.8624e-05 | 2.8624e-05 | 2.8624e-05 | 0.0 | 0.00 Modify | 0.054858 | 0.054858 | 0.054858 | 0.0 | 0.72 Other | | 0.007854 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11084 ave 11084 max 11084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36803e+06 ave 1.36803e+06 max 1.36803e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368032 Ave neighs/atom = 684.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.350804250003, Press = -19.4693720894579 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -30717.881 -30717.881 -30800.038 -30800.038 317.95559 317.95559 105243.32 105243.32 347.10882 347.10882 22000 -30717.534 -30717.534 -30800.134 -30800.134 319.66935 319.66935 105253.21 105253.21 105.80032 105.80032 Loop time of 7.66708 on 1 procs for 1000 steps with 2000 atoms Performance: 11.269 ns/day, 2.130 hours/ns, 130.428 timesteps/s, 260.855 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5711 | 7.5711 | 7.5711 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03342 | 0.03342 | 0.03342 | 0.0 | 0.44 Output | 2.7421e-05 | 2.7421e-05 | 2.7421e-05 | 0.0 | 0.00 Modify | 0.05473 | 0.05473 | 0.05473 | 0.0 | 0.71 Other | | 0.007831 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11075 ave 11075 max 11075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36819e+06 ave 1.36819e+06 max 1.36819e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368190 Ave neighs/atom = 684.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.321868312594, Press = 66.8752137503772 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -30717.534 -30717.534 -30800.134 -30800.134 319.66935 319.66935 105253.21 105253.21 105.80032 105.80032 23000 -30721.624 -30721.624 -30801.419 -30801.419 308.81247 308.81247 105274.85 105274.85 -905.13259 -905.13259 Loop time of 7.65849 on 1 procs for 1000 steps with 2000 atoms Performance: 11.282 ns/day, 2.127 hours/ns, 130.574 timesteps/s, 261.148 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5625 | 7.5625 | 7.5625 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033321 | 0.033321 | 0.033321 | 0.0 | 0.44 Output | 2.7642e-05 | 2.7642e-05 | 2.7642e-05 | 0.0 | 0.00 Modify | 0.054813 | 0.054813 | 0.054813 | 0.0 | 0.72 Other | | 0.007874 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11062 ave 11062 max 11062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36728e+06 ave 1.36728e+06 max 1.36728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1367282 Ave neighs/atom = 683.641 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.310025010638, Press = -15.8914339698838 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.683 | 8.683 | 8.683 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -30721.624 -30721.624 -30801.419 -30801.419 308.81247 308.81247 105274.85 105274.85 -905.13259 -905.13259 24000 -30720.146 -30720.146 -30799.739 -30799.739 308.03267 308.03267 105179.52 105179.52 2675.8774 2675.8774 Loop time of 7.65866 on 1 procs for 1000 steps with 2000 atoms Performance: 11.281 ns/day, 2.127 hours/ns, 130.571 timesteps/s, 261.142 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5625 | 7.5625 | 7.5625 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033376 | 0.033376 | 0.033376 | 0.0 | 0.44 Output | 8.9768e-05 | 8.9768e-05 | 8.9768e-05 | 0.0 | 0.00 Modify | 0.054837 | 0.054837 | 0.054837 | 0.0 | 0.72 Other | | 0.007827 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11095 ave 11095 max 11095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36751e+06 ave 1.36751e+06 max 1.36751e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1367506 Ave neighs/atom = 683.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.295198256138, Press = 53.2352831300881 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -30720.146 -30720.146 -30799.739 -30799.739 308.03267 308.03267 105179.52 105179.52 2675.8774 2675.8774 25000 -30715.475 -30715.475 -30795.544 -30795.544 309.87444 309.87444 105286.88 105286.88 -958.66674 -958.66674 Loop time of 7.66243 on 1 procs for 1000 steps with 2000 atoms Performance: 11.276 ns/day, 2.128 hours/ns, 130.507 timesteps/s, 261.014 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5664 | 7.5664 | 7.5664 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03337 | 0.03337 | 0.03337 | 0.0 | 0.44 Output | 2.7441e-05 | 2.7441e-05 | 2.7441e-05 | 0.0 | 0.00 Modify | 0.054765 | 0.054765 | 0.054765 | 0.0 | 0.71 Other | | 0.007852 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11061 ave 11061 max 11061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3688e+06 ave 1.3688e+06 max 1.3688e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368800 Ave neighs/atom = 684.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.290777093552, Press = 17.2591727768521 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -30715.475 -30715.475 -30795.544 -30795.544 309.87444 309.87444 105286.88 105286.88 -958.66674 -958.66674 26000 -30715.288 -30715.288 -30795.763 -30795.763 311.44623 311.44623 105246.6 105246.6 479.37353 479.37353 Loop time of 7.66127 on 1 procs for 1000 steps with 2000 atoms Performance: 11.278 ns/day, 2.128 hours/ns, 130.527 timesteps/s, 261.053 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.565 | 7.565 | 7.565 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033414 | 0.033414 | 0.033414 | 0.0 | 0.44 Output | 4.8541e-05 | 4.8541e-05 | 4.8541e-05 | 0.0 | 0.00 Modify | 0.054941 | 0.054941 | 0.054941 | 0.0 | 0.72 Other | | 0.007883 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11077 ave 11077 max 11077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3674e+06 ave 1.3674e+06 max 1.3674e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1367396 Ave neighs/atom = 683.698 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.269623429588, Press = 13.2222954047294 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -30715.288 -30715.288 -30795.763 -30795.763 311.44623 311.44623 105246.6 105246.6 479.37353 479.37353 27000 -30715.797 -30715.797 -30798.115 -30798.115 318.58129 318.58129 105327.57 105327.57 -2621.8669 -2621.8669 Loop time of 7.66981 on 1 procs for 1000 steps with 2000 atoms Performance: 11.265 ns/day, 2.131 hours/ns, 130.381 timesteps/s, 260.763 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5738 | 7.5738 | 7.5738 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033142 | 0.033142 | 0.033142 | 0.0 | 0.43 Output | 2.9165e-05 | 2.9165e-05 | 2.9165e-05 | 0.0 | 0.00 Modify | 0.054993 | 0.054993 | 0.054993 | 0.0 | 0.72 Other | | 0.007817 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11078 ave 11078 max 11078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36828e+06 ave 1.36828e+06 max 1.36828e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368284 Ave neighs/atom = 684.142 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.261923146153, Press = 19.2902509921357 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.683 | 8.683 | 8.683 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -30715.797 -30715.797 -30798.115 -30798.115 318.58129 318.58129 105327.57 105327.57 -2621.8669 -2621.8669 28000 -30717.939 -30717.939 -30799.514 -30799.514 315.70687 315.70687 105199.91 105199.91 1981.3207 1981.3207 Loop time of 7.66298 on 1 procs for 1000 steps with 2000 atoms Performance: 11.275 ns/day, 2.129 hours/ns, 130.497 timesteps/s, 260.995 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5668 | 7.5668 | 7.5668 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033419 | 0.033419 | 0.033419 | 0.0 | 0.44 Output | 2.8313e-05 | 2.8313e-05 | 2.8313e-05 | 0.0 | 0.00 Modify | 0.054913 | 0.054913 | 0.054913 | 0.0 | 0.72 Other | | 0.007829 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11085 ave 11085 max 11085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36729e+06 ave 1.36729e+06 max 1.36729e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1367286 Ave neighs/atom = 683.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 105264.639503809 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0